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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4025967     -15.8274280     0.4248313     0.0000000 15.8274280
cm-1   1552.9     2803.7     -1250.8      
eV -419.126 0.193 -418.933 -430.686 0.348 -430.339 11.560 -0.155 11.405 0.000 430.686
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).